1-bromo-1-ethylsulfonylpropan-2-one

C5H9BrO3S — CID 102549562

IUPAC1-bromo-1-ethylsulfonylpropan-2-one
SMILESCCS(=O)(=O)C(Br)C(C)=O
InChIInChI=1S/C5H9BrO3S/c1-3-10(8,9)5(6)4(2)7/h5H,3H2,1-2H3
InChIKeyCSISJRGZUCCINK-UHFFFAOYSA-N
MW229.09 g/mol
LogP0.73
Rot. Bonds3

About 1-bromo-1-ethylsulfonylpropan-2-one

1-bromo-1-ethylsulfonylpropan-2-one (PubChem CID 102549562) has the molecular formula C5H9BrO3S and a molecular weight of 229.09 g/mol. Its IUPAC name is 1-bromo-1-ethylsulfonylpropan-2-one.

Molecular Properties

Compound Name1-bromo-1-ethylsulfonylpropan-2-one
PubChem CID102549562
Molecular FormulaC5H9BrO3S
Molecular Weight229.09 g/mol
Exact Mass227.95
IUPAC Name1-bromo-1-ethylsulfonylpropan-2-one
SMILESCCS(=O)(=O)C(Br)C(C)=O
InChIInChI=1S/C5H9BrO3S/c1-3-10(8,9)5(6)4(2)7/h5H,3H2,1-2H3
InChIKeyCSISJRGZUCCINK-UHFFFAOYSA-N
XLogP0.73
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.09
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-2-ethylsulfonylacetic acid
CID 88794676
5-ethylsulfonylhexan-3-one
CID 140915853
3,4-dibromohexane-2,5-dione
CID 87317184
2,2-bis(ethylsulfonyl)acetamide
CID 57211118
bromoform;propan-2-one
CID 174299446
2-amino-2-ethylsulfonylacetamide
CID 154362595
4-bromohexan-3-one
CID 119097290
[(2S)-2-bromobutyl] acetate
CID 12597024
diethyl 2-oxopropane-1,1-disulfonate
CID 54481562
[(2R)-2-bromobutyl] acetate
CID 91998808
6-ethylsulfonylhept-3-en-2-one
CID 57104895
(E)-6-ethylsulfonylhept-3-en-2-one
CID 23183288

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-ethylsulfonylpropan-2-one?
The IUPAC name of 1-bromo-1-ethylsulfonylpropan-2-one (CID 102549562) is 1-bromo-1-ethylsulfonylpropan-2-one.
What is the SMILES notation for 1-bromo-1-ethylsulfonylpropan-2-one?
The canonical SMILES for 1-bromo-1-ethylsulfonylpropan-2-one is CCS(=O)(=O)C(Br)C(C)=O.
What is the InChIKey of 1-bromo-1-ethylsulfonylpropan-2-one?
The InChIKey is CSISJRGZUCCINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrO3S/c1-3-10(8,9)5(6)4(2)7/h5H,3H2,1-2H3.
What are the key properties of 1-bromo-1-ethylsulfonylpropan-2-one?
1-bromo-1-ethylsulfonylpropan-2-one has a molecular weight of 229.09 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-ethylsulfonylpropan-2-one is sourced from PubChem (CID 102549562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).